[lammps-users] Lammps doubt

Dear Lammps users
I am working on hcp crystal and not able to find correct simulation box size for a rotated unit cell. I am applying periodic boundary condition.

The rotation applied is: orient x -4 7 0 orient y 49 28 30 orient z 42 24 -91.
Lattice parameter is 3.185.

I don’t get the correct arrangements of atoms near the face of the simulation box, even after minimization of energy.

So, please suggest me how to calculate correct box size for particular rotation in hcp crystals.

Thanks and regards


If your unit cell is orthogonal (hcp is) and you apply a rotation, then the
lattice spacings should be periodic repeat distances. The bottom of the
lattice doc page talks about this. If you make a box that is N1xN2xN3 times
those lattice spacings, then you should also verify that the # of created atoms
is that product times the number of basis atoms in the unit cell.